BioLiP

PDB

BioLiP

PDB CCD ID:

A1I50

Number of entries in BioLiP:

Chemical formula:

C14 H20 N4 O3

InChI:

InChI=1S/C14H20N4O3/c1-21-12-11-8(16-14(15)17-12)7-18(13(11)20)9-5-3-2-4-6-10(9)19/h9-10,19H,2-7H2,1H3,(H2,15,16,17)/t9-,10?/m1/s1

InChIKey:

DXJAJOUDYQSXQN-YHMJZVADSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1c2c(nc(n1)N)CN(C2=O)[C@@H]3CCCCC[C@@H]3O
CACTVS 3.385	COc1nc(N)nc2CN([CH]3CCCCC[CH]3O)C(=O)c12
CACTVS 3.385	COc1nc(N)nc2CN([C@@H]3CCCCC[C@@H]3O)C(=O)c12
OpenEye OEToolkits 2.0.7	COc1c2c(nc(n1)N)CN(C2=O)C3CCCCCC3O

Name:

2-azanyl-4-methoxy-6-[(1~{R},2~{S})-2-oxidanylcycloheptyl]-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).